3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one

C29H22N2O4 — CID 67340867

About 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one

3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one (PubChem CID 67340867) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one
• PubChem CID: 67340867
• Molecular Formula: C29H22N2O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.16
• IUPAC Name: 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one
• SMILES: COc1cc(C=CC(=O)c2cccc(-n3cc(-c4ccc5ccccc5c4)[nH]c3=O)c2)ccc1O
• InChI: InChI=1S/C29H22N2O4/c1-35-28-15-19(10-14-27(28)33)9-13-26(32)23-7-4-8-24(17-23)31-18-25(30-29(31)34)22-12-11-20-5-2-3-6-21(20)16-22/h2-18,33H,1H3,(H,30,34)
• InChIKey: DQGPMWPVTLHTIV-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one?

The IUPAC name of 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one (CID 67340867) is 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one.

What is the SMILES notation for 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one?

The canonical SMILES for 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one is COc1cc(C=CC(=O)c2cccc(-n3cc(-c4ccc5ccccc5c4)[nH]c3=O)c2)ccc1O.

What is the InChIKey of 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one?

The InChIKey is DQGPMWPVTLHTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c1-35-28-15-19(10-14-27(28)33)9-13-26(32)23-7-4-8-24(17-23)31-18-25(30-29(31)34)22-12-11-20-5-2-3-6-21(20)16-22/h2-18,33H,1H3,(H,30,34).

What are the key properties of 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one?

3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one has a molecular weight of 462.51 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one is sourced from PubChem (CID 67340867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).